3-(4-hydroxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 822133
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCn1cncc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C16H17N5O2/c22-13-4-2-12(3-5-13)14-10-15(20-19-14)16(23)18-6-1-8-21-9-7-17-11-21/h2-5,7,9-11,22H,1,6,8H2,(H,18,23)(H,19,20)
• InChIKey: WQPUAXCGXCCIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[3-(imidazol-1-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.151519
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4351899
• LogD (pH = 7.4): 0.8919137
• Log P: 0.9681443
• 摩尔折射率: 87.149 cm^3
• 极化性: 33.45775 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.34
• LOG S: -1.91
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6